HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 16.081 | 11.224 | 7.085 | 90.00 | 100.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.308 | 10.975 | 7.117 | 90.00 | 100.38 | 90.00 | -799.428 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 15.658 | 9.811 | 5.902 | 90.00 | 96.64 | 90.00 | -92617.776 kJ/mol | 5.64% | Download CIF |
| UMA Best | P21/c (14) | 16.115 | 11.273 | 7.062 | 90.00 | 99.72 | 90.00 | -795.718 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.343 | 10.942 | 7.121 | 90.00 | 100.99 | 90.00 | -799.443 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.863 | 10.730 | 6.887 | 90.00 | 99.46 | 90.00 | -93540.103 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.098 | 11.160 | 7.146 | 90.00 | 100.80 | 90.00 | -795.601 eV | 0.32% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.